!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26953.139983
!DATE
PBC    7.4027    7.4027    7.4024   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Al       7.402702723    7.402702723    3.701211067 CORE 0      al      Al  0.043
Fe       7.402702723    3.701351361    0.000000000 CORE 0      fe      Fe  1.971
Fe       0.000000000    3.701351361    3.701211067 CORE 0      fe      Fe  1.971
Fe       3.701351361    7.402702723    0.000000000 CORE 0      fe      Fe  1.971
Fe       3.701351361    7.402702723    3.701211067 CORE 0      fe      Fe  1.971
Al       3.701351361    3.701351361    7.402422134 CORE 0      al      Al  0.043
Fe       3.701351361    3.701351361    3.701211067 CORE 0      fe      Fe  1.971
Fe       1.847778143    1.847778143    1.847728996 CORE 0      fe      Fe  1.971
Fe       1.847778143    1.847778143    5.554693138 CORE 0      fe      Fe  1.971
Fe       1.847778143    5.554924580    1.847728996 CORE 0      fe      Fe  1.971
Fe       1.847778143    5.554924580    5.554693138 CORE 0      fe      Fe  1.971
Fe       5.554924580    1.847778143    1.847728996 CORE 0      fe      Fe  1.971
Fe       5.554924580    1.847778143    5.554693138 CORE 0      fe      Fe  1.971
Fe       5.554924580    5.554924580    1.847728996 CORE 0      fe      Fe  1.971
Fe       5.554924580    5.554924580    5.554693138 CORE 0      fe      Fe  1.971
O        1.849397728    1.849397728    0.000000000 CORE 0      o       O   0.513
O        1.843715166    1.843715166    3.701211067 CORE 0      o       O   0.513
O        1.849397728    5.553304995    0.000000000 CORE 0      o       O   0.513
O        1.843715166    5.558987557    3.701211067 CORE 0      o       O   0.513
O        5.553304995    1.849397728    0.000000000 CORE 0      o       O   0.513
O        5.558987557    1.843715166    3.701211067 CORE 0      o       O   0.513
O        5.553304995    5.553304995    0.000000000 CORE 0      o       O   0.513
O        5.558987557    5.558987557    3.701211067 CORE 0      o       O   0.513
O        7.402702723    1.837265281    1.849063825 CORE 0      o       O   0.513
O        7.402702723    1.837265281    5.553358309 CORE 0      o       O   0.513
O        7.402702723    5.565437442    1.849063825 CORE 0      o       O   0.513
O        7.402702723    5.565437442    5.553358309 CORE 0      o       O   0.513
O        3.701351361    1.854605891    1.843360483 CORE 0      o       O   0.513
O        3.701351361    1.854605891    5.559061651 CORE 0      o       O   0.513
O        3.701351361    5.548096832    1.843360483 CORE 0      o       O   0.513
O        3.701351361    5.548096832    5.559061651 CORE 0      o       O   0.513
O        1.837265281    7.402702723    1.849063825 CORE 0      o       O   0.513
O        1.837265281    7.402702723    5.553358309 CORE 0      o       O   0.513
O        1.854605891    3.701351361    1.843360483 CORE 0      o       O   0.513
O        1.854605891    3.701351361    5.559061651 CORE 0      o       O   0.513
O        5.565437442    7.402702723    1.849063825 CORE 0      o       O   0.513
O        5.565437442    7.402702723    5.553358309 CORE 0      o       O   0.513
O        5.548096832    3.701351361    1.843360483 CORE 0      o       O   0.513
O        5.548096832    3.701351361    5.559061651 CORE 0      o       O   0.513
end
end
